NMR CASTEP

NMR CASTEP predicts accurate NMR chemical shift tensors, isotropic shifts, and electric field gradients for any material with tremendous reliability — relative isotropic shifts can be predicted to within a few ppm. Computed chemical shifts enable chemical shifts to be assigned unambiguously; to discriminate between crystal polymorphs; or to analyze the degree of disorder in crystalline minerals. NMR CASTEP can be applied to compute the NMR shifts of molecules, solids, interfaces, and surfaces for a wide range of materials classes including organic molecules, ceramics, and semiconductors.

NMR CASTEP will enable you to:

• Compute magnetic resonance properties from first principles
• Determine molecular-level structure by comparing a simulated NMR spectrum with experimental data
• Compute the NMR shifts of molecules, solids, interfaces, and surfaces for a wide range of materials classes including organic molecules, ceramics, and semiconductors for both molecular and periodic systems